CID 469373

Chembl301091

Structural Information

Molecular Formula
C29H37N3O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C29H37N3O9/c1-29(2,3)41-28(40)32-21(16-18-10-6-4-7-11-18)24(35)26(37)30-20(14-15-23(33)34)25(36)31-22(27(38)39)17-19-12-8-5-9-13-19/h4-13,20-22,24,35H,14-17H2,1-3H3,(H,30,37)(H,31,36)(H,32,40)(H,33,34)(H,38,39)/t20-,21-,22-,24-/m0/s1
InChIKey
HSKDHWLZKVSENR-CDNNERCOSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

571.253 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26028 231.0
[M+Na]+ 594.24222 224.8
[M-H]- 570.24572 231.0
[M+NH4]+ 589.28682 217.6
[M+K]+ 610.21616 227.1
[M+H-H2O]+ 554.25026 221.6
[M+HCOO]- 616.25120 203.9
[M+CH3COO]- 630.26685 256.2
[M+Na-2H]- 592.22767 224.6
[M]+ 571.25245 230.4
[M]- 571.25355 230.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.